{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["9(24)"],"submitter":["Zhao X"],"pubmed_abstract":["Y-H bond functionalization has always been the focus of research interest in the area of organic synthesis. Direct hydrogen atom transfer (HAT) from the Y-H bond is one of the most efficient and practical methods to activate the Y-H bond. Recently, nitrogen centered radical cations were broadly utilized as H-abstraction catalysts to activate Y-H bonds via the HAT process. As a type of HAT catalyst, the H-affinity of nitrogen centered radical cations is a significant thermodynamic parameter to quantitatively evaluate the thermodynamic H-abstraction potentials of nitrogen centered radical cations. In this work, the p<i>K</i> <sub>a</sub> values of 120 protonated N-containing compounds in acetonitrile (AN) are predicted, and the H-affinities of 120 nitrogen centered radical cations in AN are "],"journal":["ACS omega"],"pagination":["26708-26718"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11191127"],"repository":["biostudies-literature"],"pubmed_title":["Thermodynamic H-Abstraction Abilities of Nitrogen Centered Radical Cations as Potential Hydrogen Atom Transfer Catalysts in Y-H Bond Functionalization."],"pmcid":["PMC11191127"],"pubmed_authors":["Qian BC","Shen GB","Hou YL","Zhao X"],"additional_accession":[]},"is_claimable":false,"name":"Thermodynamic H-Abstraction Abilities of Nitrogen Centered Radical Cations as Potential Hydrogen Atom Transfer Catalysts in Y-H Bond Functionalization.","description":"Y-H bond functionalization has always been the focus of research interest in the area of organic synthesis. Direct hydrogen atom transfer (HAT) from the Y-H bond is one of the most efficient and practical methods to activate the Y-H bond. Recently, nitrogen centered radical cations were broadly utilized as H-abstraction catalysts to activate Y-H bonds via the HAT process. As a type of HAT catalyst, the H-affinity of nitrogen centered radical cations is a significant thermodynamic parameter to quantitatively evaluate the thermodynamic H-abstraction potentials of nitrogen centered radical cations. In this work, the p<i>K</i> <sub>a</sub> values of 120 protonated N-containing compounds in acetonitrile (AN) are predicted, and the H-affinities of 120 nitrogen centered radical cations in AN are ","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Jun","modification":"2025-04-20T02:19:22.522Z","creation":"2025-04-20T02:19:22.522Z"},"accession":"S-EPMC11191127","cross_references":{"pubmed":["38911737"],"doi":["10.1021/acsomega.4c04209"]}}